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CHEMBLOCK-ZINC04344177

 MMsINC code: MMs00548491
Type: Ionized
Formula: C11H16N3O2+
SMILES:   O=[N+]([O-])c1cc(C)c(N2CC[NH2+]CC2)cc1
InChI:   InChI=1/C11H15N3O2/c1-9-8-10(14(15)16)2-3-11(9)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -2.15438  SlogP: 0.28662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105564  Sterimol/B1: 2.18255  Sterimol/B2: 2.87438  Sterimol/B3: 4.02589
  Sterimol/B4: 6.06596  Sterimol/L: 13.0829 
 
 Surface and Volume Properties
  Accessible surface: 420.091  Positive charged surface: 281.023  Negative charged surface: 139.067  Volume: 217.375
  Hydrophobic surface: 271.549  Hydrophilic surface: 148.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00548490
CHEMBLOCK-ZINC04344177